[2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol

C14H22N2O3S — CID 79901182

IUPAC[2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol
SMILESCn1c(CO)cnc1SC1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H22N2O3S/c1-16-11(10-17)9-15-13(16)20-12-2-5-19-14(8-12)3-6-18-7-4-14/h9,12,17H,2-8,10H2,1H3
InChIKeyJVMDCUPXMZHBKM-UHFFFAOYSA-N
MW298.41 g/mol
LogP1.73
Rot. Bonds3

About [2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol

[2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol (PubChem CID 79901182) has the molecular formula C14H22N2O3S and a molecular weight of 298.41 g/mol. Its IUPAC name is [2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol.

Molecular Properties

Compound Name[2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol
PubChem CID79901182
Molecular FormulaC14H22N2O3S
Molecular Weight298.41 g/mol
Exact Mass298.14
IUPAC Name[2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol
SMILESCn1c(CO)cnc1SC1CCOC2(CCOCC2)C1
InChIInChI=1S/C14H22N2O3S/c1-16-11(10-17)9-15-13(16)20-12-2-5-19-14(8-12)3-6-18-7-4-14/h9,12,17H,2-8,10H2,1H3
InChIKeyJVMDCUPXMZHBKM-UHFFFAOYSA-N
XLogP1.73
TPSA56.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyridin-3-amine
CID 79905560
4-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)phenol
CID 79911996
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)pyrimidine-4,6-diamine
CID 79905350
[5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-1,3,4-oxadiazol-2-yl]methanamine
CID 102630436
[2-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]-3-methylimidazol-4-yl]methanol
CID 116522844
4-(1,9-dioxaspiro[5.5]undecan-4-yloxy)-1-propylpyrazole
CID 116805130
[3-(2,6-dioxaspiro[4.5]decan-9-ylsulfanyl)phenyl]methanol
CID 79922433
2-[3-methyl-5-(5-oxaspiro[3.5]nonan-8-ylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 79905426
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-5-methylaniline
CID 79906435
5-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-4-methyl-1,3-thiazol-2-amine
CID 79905703
2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-2-methylpropanoic acid
CID 81230785
4-methyl-1,9-dioxaspiro[5.5]undecane
CID 131067264

Frequently Asked Questions

What is the IUPAC name of [2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol?
The IUPAC name of [2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol (CID 79901182) is [2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol.
What is the SMILES notation for [2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol?
The canonical SMILES for [2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol is Cn1c(CO)cnc1SC1CCOC2(CCOCC2)C1.
What is the InChIKey of [2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol?
The InChIKey is JVMDCUPXMZHBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3S/c1-16-11(10-17)9-15-13(16)20-12-2-5-19-14(8-12)3-6-18-7-4-14/h9,12,17H,2-8,10H2,1H3.
What are the key properties of [2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol?
[2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol has a molecular weight of 298.41 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,9-dioxaspiro[5.5]undecan-4-ylsulfanyl)-3-methylimidazol-4-yl]methanol is sourced from PubChem (CID 79901182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).